F. Devlin

发表

Determination of the absolute configuration of [3(2)](1,4)barrelenophanedicarbonitrile using concerted time-dependent density functional theory calculations of optical rotation and electronic circular dichroism.

M. Frisch, P. Stephens, D. McCann, 2004, Journal of the American Chemical Society.

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

M. Frisch, P. Stephens, F. Devlin, 1994 .

Calcium channel antagonists discovered by a multidisciplinary approach.

B. Cosimelli, P. Stephens, F. Devlin, 2006, Journal of medicinal chemistry.

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields: A Comparison of Local, Nonlocal, and Hybrid Density Functionals

M. Frisch, P. Stephens, F. Devlin, 1995 .

Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory: Camphor and Fenchone

M. Frisch, P. Stephens, F. Devlin, 1997 .

Determination of the absolute configurations of isotopically chiral molecules using vibrational circular dichroism (VCD) spectroscopy: the isotopically chiral sulfoxide, perdeuteriophenyl-phenyl-sulfoxide

P. Stephens, F. Devlin, J. Drabowicz, 2008 .

Determination of absolute configuration using vibrational circular dichroism spectroscopy: phenyl glycidic acid derivatives obtained via asymmetric epoxidation using oxone and a keto bile acid

P. Stephens, F. Devlin, O. Bortolini, 2005 .

Are the absolute configurations of 2-(1-hydroxyethyl)-chromen-4-one and its 6-bromo derivative determined by X-ray crystallography correct? A vibrational circular dichroism study of their acetate derivatives

P. Stephens, F. Devlin, P. Besse, 2005 .

Determination of absolute configuration using vibrational circular dichroism spectroscopy: the chiral sulfoxide 1-thiochromanone S-oxide.

P. Stephens, F. Devlin, C. Rosini, 2002, Chirality.

Vibrational circular dichroism and absolute configuration of chiral sulfoxides: tert-butyl methyl sulfoxide.

P. Stephens, F. Devlin, J. Drabowicz, 2000, Chemistry.

Properties and Spectroscopies

H. Ågren, K. Mikkelsen, V. Barone, 2007 .

Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory

Philip J. Stephens, Michael J. Frisch, James R. Cheeseman, 1996 .

The Theoretical Calculation of Vibrational Circular Dichroism Spectra.

M. Frisch, P. Stephens, F. Devlin, 1995 .

VCD Spectroscopy for Organic Chemists

P. Stephens, F. Devlin, J. Cheeseman, 2012 .

Electronic circular dichroism of monomethyl [16O,17O,18O]-phosphate and [16O,17O,18O]-thiophosphate revisited.

P. Stephens, F. Devlin, C. McKenna, 2010, Bioorganic chemistry.

[4Fe-4S]-cluster-depleted Azotobacter vinelandii ferredoxin I: a new 3Fe iron-sulfur protein.

P. Stephens, F. Devlin, C. Stout, 1985, Proceedings of the National Academy of Sciences of the United States of America.

Ab initio calculation of vibrational circular dichroism spectra using large basis set MP2 force fields

P. Stephens, F. Devlin, C. Chabalowski, 1994 .

Spectroscopic studies of the copper sites in wild-type Pseudomonas stutzeri N2O reductase and in an inactive protein isolated from a mutant deficient in copper-site biosynthesis

P. Stephens, F. Devlin, A. Rosenzweig, 1991 .

Circular dichroism and magnetic circular dichroism of nitrogenase proteins.

P. Stephens, F. Devlin, J. B. Jones, 1979, Proceedings of the National Academy of Sciences of the United States of America.

Circular dichroism and magnetic circular dichroism of reduced molybdenum-iron protein of Azotobacter vinelandii nitrogenase.

P. Stephens, F. Devlin, H. Nguyen, 1981, Biochemistry.

Circular dichroism and magnetic circular dichroism of Azotobacter vinelandii ferredoxin I.

P. Stephens, F. Devlin, G. Jensen, 1991, Biochemistry.

Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory

M. Frisch, P. Stephens, F. Devlin, 1996 .

Chiroptical properties of the ground and excited states of two thia-bridged triarylamine heterohelicenes

S. Menichetti, F. Devlin, C. Viglianisi, 2016 .

Magnetic circular dichroism of DCPIP‐oxidised Desulfovibrio vulgaris hydrogenase

P. Stephens, F. Devlin, H. D. Peck, 1985 .

Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Accurate Post-Self-Consistent-Field Force Fields: trans-2,3-Dideuteriooxirane.

P. Stephens, F. Devlin, C. Chabalowski, 1993 .

Single-crystal spectroscopic studies of Fe(SR)42- (R = 2-(Ph)C6H4) : electronic structure of the ferrous site in rubredoxin

P. Stephens, F. Devlin, E. Solomon, 1991 .

Vibrational circular dichroism of propylene oxide

R. W. Kawiecki, P. Stephens, F. Devlin, 1988 .

Determination of absolute configuration using vibrational circular dichroism spectroscopy: the chiral sulfoxide 1-thiochroman S-oxide

P. Stephens, F. Devlin, C. Rosini, 2001 .

Spectroscopic studies of the coupled binuclear ferric active site in methemerythrins and oxyhemerythrin: the electronic structure of each iron center and the iron-oxo and iron-peroxide bonds

P. Stephens, F. Devlin, E. Solomon, 1989 .

Determination of the structure of chiral molecules using ab initio vibrational circular dichroism spectroscopy.

P. Stephens, F. Devlin, 2000, Chirality.

Vibrational circular dichroism of matrix-isolated molecules

P. Stephens, F. Devlin, K. Jalkanen, 1982 .

Determination of the absolute configuration of the sex pheromone of the obscure mealybug by vibrational circular dichroism analysis.

P. Stephens, F. Devlin, J. Millar, 2008, Chemical communications.

Determination of molecular structure in solution using vibrational circular dichroism spectroscopy: the supramolecular tetramer of S-2,2'-dimethyl-biphenyl-6,6'-dicarboxylic acid.

P. Stephens, F. Devlin, V. Setnička, 2005, Journal of the American Chemical Society.

Determination of the absolute configuration of the natural product Klaivanolide via density functional calculations of vibrational circular dichroism (VCD).

P. Stephens, F. Devlin, B. Figadère, 2009, Chirality.

Determination of the Absolute Configuration of the Sex Pheromone (I) of the Obscure Mealybug by Vibrational Circular Dichroism Analysis.

P. Stephens, F. Devlin, J. Millar, 2008 .

Determination of the absolute configuration of a chiral oxadiazol-3-one calcium channel blocker, resolved using chiral chromatography, via concerted density functional theory calculations of its vibrational circular dichroism, electronic circular dichroism, and optical rotation.

B. Cosimelli, P. Stephens, F. Devlin, 2007, The Journal of organic chemistry.

Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism, and optical rotation: the iridoids plumericin and isoplumericin.

P. Stephens, F. Devlin, T. Kurtán, 2007, The Journal of organic chemistry.

Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism and optical rotation: the schizozygane alkaloid schizozygine.

P. Stephens, F. Devlin, J. Hájíček, 2007, The Journal of organic chemistry.

Determination of the absolute configurations of natural products via density functional theory calculations of optical rotation, electronic circular dichroism, and vibrational circular dichroism: the cytotoxic sesquiterpene natural products quadrone, suberosenone, suberosanone, and suberosenol A ace

P. Stephens, D. McCann, F. Devlin, 2006, Journal of natural products.

Determination of molecular structure using vibrational circular dichroism spectroscopy: the keto-lactone product of Baeyer-Villiger oxidation of (+)-(1R,5S)-bicyclo[3.3.1]nonane-2,7-dione.

P. Stephens, D. McCann, F. Devlin, 2005, The Journal of organic chemistry.

Synthesis, chromatographic separation, vibrational circular dichroism spectroscopy, and ab initio DFT studies of chiral thiepane tetraol derivatives.

P. Stephens, F. Devlin, F. Gasparrini, 2005, The Journal of organic chemistry.

Configurational and conformational analysis of chiral molecules using IR and VCD spectroscopies: spiropentylcarboxylic acid methyl ester and spiropentyl acetate.

M. Frisch, P. Stephens, F. Devlin, 2002, The Journal of organic chemistry.

Determination of absolute configuration using vibrational circular dichroism spectroscopy: the chiral sulfoxide 1-(2-methylnaphthyl) methyl sulfoxide.

P. Stephens, F. Devlin, C. Rosini, 2001, The Journal of organic chemistry.

Determination of absolute configuration using circular dichroism: Tröger’s Base revisited using vibrational circular dichroism

P. Stephens, F. Devlin, A. Aamouche, 1999 .

The determination of the absolute configurations of chiral molecules using vibrational circular dichroism (VCD) spectroscopy.

P. Stephens, F. Devlin, Jian-Jung Pan, 2008, Chirality.

Absolute configuration assignment of norcamphor-derived furyl hydroperoxide using density functional theory calculations of optical rotation and vibrational circular dichroism.

P. Stephens, F. Devlin, A. Scettri, 2010, The Journal of organic chemistry.

Determination of the absolute configurations of chiral organometallic complexes via density functional theory calculations of their vibrational circular dichroism spectra: The chiral chromium tricarbonyl complex of N-pivaloyl-tetrahydroquinoline

P. Stephens, F. Devlin, F. Gasparrini, 2008 .

P. Stephens, F. Devlin, J. Hájíček, 2008, Chirality.

Determination of the absolute configuration of chiral molecules via density functional theory calculations of vibrational circular dichroism and optical rotation: The chiral alkane D3-anti-trans-anti-trans-anti-trans-perhydrotriphenylene

P. Stephens, F. Devlin, S. Schürch, 2008 .

Synthesis and L-type calcium channel blocking activity of new chiral oxadiazolothiazinones.

B. Cosimelli, F. Devlin, E. Carosati, 2015, European journal of medicinal chemistry.

Efficient Thia-bridged triarylamine heterohelicenes: synthesis, resolution, and absolute configuration determination.

S. Menichetti, P. Stephens, F. Devlin, 2008, Chemistry.

Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Gauge-Invariant Atomic Orbitals

M. Frisch, P. Stephens, F. Devlin, 1995 .

Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules

J. Tomasi, M. Frisch, P. Stephens, 2002 .

PREDICTION OF VIBRATIONAL CIRCULAR DICHROISM SPECTRA USING DENSITY FUNCTIONAL THEORY : CAMPHOR AND FENCHONE

M. Frisch, P. Stephens, F. Devlin, 1996 .

Ab initio prediction of optical rotation: comparison of density functional theory and Hartree-Fock methods for three 2,7,8-trioxabicyclo[3.2.1]octanes.

M. Frisch, P. Stephens, F. Devlin, 2002, Chirality.

Conformational Analysis Using ab Initio Vibrational Spectroscopy: 3-Methylcyclohexanone

P. Stephens, F. Devlin, 1999 .

Determination of the absolute configurations of natural products using TDDFT optical rotation calculations: the iridoid oruwacin.

P. Stephens, F. Devlin, J. Cheeseman, 2008, Journal of natural products.

Determination of absolute configuration using optical rotation calculated using density functional theory.

M. Frisch, P. Stephens, F. Devlin, 2002, Organic letters.

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra: 6,8-Dioxabicyclo[3.2.1]octane

P. Stephens, F. Devlin, Keld L. Bak, 1996 .

Calculation of Optical Rotation Using Density Functional Theory

M. Frisch, P. Stephens, F. Devlin, 2001 .

Vibrational Circular Dichroism Measurement in the Frequency Range of 800 to 650 cm−1

P. Stephens, F. Devlin, 1987 .

Vibrationally induced ring currents? The vibrational circular dichroism of methyl lactate

R. Bursi, P. Stephens, F. Devlin, 1990 .

Conformational rigidification via derivatization facilitates the determination of absolute configuration using chiroptical spectroscopy: a case study of the chiral alcohol endo-borneol.

P. Stephens, F. Devlin, P. Besse, 2005, The Journal of organic chemistry.

Ab Initio Density Functional Theory Study of the Structure and Vibrational Spectra of Cyclohexanone and its Isotopomers

P. Stephens, F. Devlin, 1999 .

Circular dichroism and magnetic circular dichroism of nitrogenase proteins.

P. Stephens, F. Devlin, J. B. Jones, 1979, Proceedings of the National Academy of Sciences of the United States of America.

AB INITIO CALCULATION OF VIBRATIONAL CIRCULAR DICHROISM SPECTRA OF CHIRAL NATURAL PRODUCTS USING MP2 FORCE FIELDS : CAMPHOR

P. Stephens, F. Devlin, 1994 .

Determination of absolute configuration using ab initio calculation of optical rotation.

M. Frisch, P. Stephens, F. Devlin, 2003, Chirality.

The axial ligands of heme in cytochromes: a near-infrared magnetic circular dichroism study of yeast cytochromes c, c1, and b and spinach cytochrome f.

P. Stephens, F. Devlin, G. Jensen, 1989, Biochemistry.

Coupled-cluster calculations of optical rotation

Philip J. Stephens, Peter R. Taylor, Kenneth Ruud, 2003 .

Selective oxidative destruction of iron‐sulfur clusters

P. Stephens, F. Devlin, C. Stout, 1985, FEBS letters.

Prediction of optical rotation using density functional theory: 6,8-dioxabicyclo[3.2.1]octanes

J. Tomasi, M. Frisch, P. Stephens, 2000 .

Comparison of Local, Nonlocal, and Hybrid Density Functionals Using Vibrational Absorption and Circular Dichroism Spectroscopy

M. Frisch, P. Stephens, F. Devlin, 1996 .

Vibrational Absorption and Circular Dichroism of Mono- and Dimethyl Derivatives of 6,8-Dioxabicyclo[3.2.1]octane

P. Stephens, F. Devlin, Keld L. Bak, 1998 .

Spectroscopic studies of ferricyanide oxidation of Azotobacter vinelandii ferredoxin I.

P. Stephens, F. Devlin, C. Stout, 1984, Proceedings of the National Academy of Sciences of the United States of America.